PubChemLite - 2-[3-(3,3-diphenylpropanoylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C26H21N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C26H21N3O5/c30-21(15-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)27-19-13-7-12-18(14-19)24-28-22(26(33)34)23(31)25(32)29-24/h1-14,20,31H,15H2,(H,27,30)(H,33,34)(H,28,29,32)

InChIKey

SNBDEEKISHHHLO-UHFFFAOYSA-N

Compound name

2-[3-(3,3-diphenylpropanoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	456.15541	206.5
[M+Na]+	478.13735	210.2
[M-H]-	454.14085	212.6
[M+NH4]+	473.18195	208.2
[M+K]+	494.11129	203.8
[M+H-H2O]+	438.14539	194.3
[M+HCOO]-	500.14633	221.1
[M+CH3COO]-	514.16198	229.4
[M+Na-2H]-	476.12280	206.9
[M]+	455.14758	203.5
[M]-	455.14868	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.15541

206.5

[M+Na]+

478.13735

210.2

[M-H]-

454.14085

212.6

[M+NH4]+

473.18195

208.2

[M+K]+

494.11129

203.8

[M+H-H2O]+

438.14539

194.3

[M+HCOO]-

500.14633

221.1

[M+CH3COO]-

514.16198

229.4

[M+Na-2H]-

476.12280

206.9

[M]+

455.14758

203.5

[M]-

455.14868

203.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[3-(3,3-diphenylpropanoylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe